1,3,5-Triallyl-2-methylbenzene
Cc1c(cc(cc1CC=C)CC=C)CC=C
InChI=1S/C16H20/c1-5-8-14-11-15(9-6-2)13(4)16(12-14)10-7-3/h5-7,11-12H,1-3,8-10H2,4H3
PWQINZIZAPLGCS-UHFFFAOYSA-N
CSID:231006, http://www.chemspider.com/Chemical-Structure.231006.html (accessed 03:22, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.07 (Adapted Stein & Brown method) Melting Pt (deg C): 56.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00144 (Modified Grain method) Subcooled liquid VP: 0.00282 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.06897 log Kow used: 6.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019139 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.833E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.72 (KowWin est) Log Kaw used: -0.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8651 Biowin2 (Non-Linear Model) : 0.9090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4305 (weeks-months) Biowin4 (Primary Survey Model) : 3.2673 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0269 Biowin6 (MITI Non-Linear Model): 0.0402 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7536 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9993 BioHC Half-Life (days) : 9.9830 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.376 Pa (0.00282 mm Hg) Log Koa (Koawin est ): 6.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98E-006 Octanol/air (Koa) model: 1.74E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000288 Mackay model : 0.000638 Octanol/air (Koa) model: 0.000139 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.5105 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.083 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.600000 E-17 cm3/molecule-sec Half-Life = 0.318 Days (at 7E11 mol/cm3) Half-Life = 7.640 Hrs Fraction sorbed to airborne particulates (phi): 0.000463 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.37E+004 Log Koc: 4.730 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.474 (BCF = 2.979e+004) log Kow used: 6.72 (estimated) Volatilization from Water: Henry LC: 0.0181 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.534 hours Half-Life from Model Lake : 138.9 hours (5.788 days) Removal In Wastewater Treatment: Total removal: 94.05 percent Total biodegradation: 0.74 percent Total sludge adsorption: 90.89 percent Total to Air: 2.42 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0323 1.69 1000 Water 2.3 900 1000 Soil 31.8 1.8e+003 1000 Sediment 65.9 8.1e+003 0 Persistence Time: 2.71e+003 hr
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